Zn-Doped WO3 Nanomaterials: Bridging Experimental and COMSOL Assisted Analysis for Enhanced Photocatalytic and Antimicrobial Activity

Photocatalysis is the most effective, economical, and environmentally friendly way to protect ecosystems and communities from the risks posed by the discharge of untreated wastewater containing dyes. This study reports the efficient degradation of MB dye for both pure and doped metallic nanoparticles. The hydrothermal technique was employed to synthesize pure and Zn-doped (1 to 4%) WO 3 NPs. The morphological, structural, optical, and spectral properties were investigated through the utilization of scanning electron microscopy (SEM), X-ray diffraction (XRD), ultraviolet–visible spectroscopy (UV–Vis), photoluminescence (PL), Fourier-transform infrared spectroscopy (FTIR) and EDX analysis. The well-matched ionic radius of Zn 2+ with W + 6 finds potential in dye degradations, because Zn 2+ significantly contributes to the deceleration of the recombination rate of photogenerated electron/hole pairs resulting in subsequent reductions in band gap from 2.65 to 1.94 eV. For this investigation, MB dye was exposed to visible light to examine the photocatalytic activity of the synthesized NPs. It is worth mentioning that, the maximum degradation of 85% within 120 min attributed to the Burstein-Moss Effect indicates that 3% Zn-doped WO 3 catalyst exhibits the best results and the experiments involving trapping techniques have been performed to verify the stability of the optimized catalyst and the remarkable photocatalytic activity exhibited by the catalyst suggests its promising application in wastewater treatment. The synthesized nanomaterials have also been tested for antimicrobial activity. For better comprehension, a 2D model has also been simulated with the RF module of COMOSL Multiphysics 5.3a to correlate the experimental data with the theoretical findings. Graphical Abstract